Information card for entry 2006130

Structure parameters

• Common name: 2-Sulfobenzoic acid hydrate
• Chemical name: Hydronium hydrogen 2-sulfobenzoate
• Formula: C7 H8 O6 S
• Calculated formula: C7 H8 O6 S
• SMILES: c1ccc(S(=O)(=O)[O-])c(c1)C(=O)O.[OH3+]
• Title of publication: Hydronium 2-Carboxybenzenesulfonate
• Authors of publication: Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 5
• Pages of publication: 633 - 634
• a: 10.5774 ± 0.0004 Å
• b: 7.0688 ± 0.0003 Å
• c: 25.62 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1915.6 ± 0.13 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for all reflections: 0.1121
• Weighted residual factors for significantly intense reflections: 0.1057
• Goodness-of-fit parameter for all reflections: 1.032
• Goodness-of-fit parameter for significantly intense reflections: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No